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TbHo4Er3

Alexandria ALEX

Alex-ID: agm048902011 · Space group: Pmn2_1 (#31)

Basic Information

Formula
TbHo4Er3
Alex-ID
agm048902011
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
498.13
ų
Cell a
6.2223
Å
Cell b
7.1985
Å
Cell c
11.1209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo4Er3
Tb
2.00 · 12.5%
Ho
8.00 · 50.0%
Er
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-73.2359
eV
Raw total energy
-73.2359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
25.6441
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_1632_spg31

Decomposition

Tb2Ho5Er2 Ho7Er2 HoEr5

Computed at

2025-02-13 10:19:23

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048902011).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm048902011
data_agm048902011
_cell_length_a     6.22234
_cell_length_b     7.19853
_cell_length_c     11.12095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       498.12582
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.23111 0.37523 0.00000 1.00000
  Tb2 Tb 0.73111 0.62477 0.50000 1.00000
  Ho1 Ho 0.23152 0.87509 0.00000 1.00000
  Ho2 Ho 0.73069 0.62519 0.00000 1.00000
  Ho3 Ho 0.89802 0.87527 0.24958 1.00000
  Ho4 Ho 0.39802 0.12473 0.25042 1.00000
  Ho5 Ho 0.23069 0.37481 0.50000 1.00000
  Ho6 Ho 0.73152 0.12491 0.50000 1.00000
  Ho7 Ho 0.39802 0.12473 0.74958 1.00000
  Ho8 Ho 0.89802 0.87527 0.75042 1.00000
  Er1 Er 0.73103 0.12522 0.00000 1.00000
  Er2 Er 0.89766 0.37479 0.24974 1.00000
  Er3 Er 0.39766 0.62521 0.25026 1.00000
  Er4 Er 0.23103 0.87478 0.50000 1.00000
  Er5 Er 0.39766 0.62521 0.74974 1.00000
  Er6 Er 0.89766 0.37479 0.75026 1.00000
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